EwaldSetup.h

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// n2p2 - A neural network potential package
// Copyright (C) 2018 Andreas Singraber (University of Vienna)
//
// This program is free software: you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with this program.  If not, see <https://www.gnu.org/licenses/>.
 
#ifndef EWALDSETUP_H
#define EWALDSETUP_H
 
//#include "Vec3D.h"
#include "IEwaldTrunc.h"
#include "Log.h"
#include <string>
#include <vector>
#include <memory>
 
 
namespace nnp {
enum class EWALDTruncMethod {
    JACKSON_CATLOW,
    KOLAFA_PERRAM
};

class EwaldSetup {
public:
    EwaldParameters params;
    EwaldSetup();
    void setTruncMethod(EWALDTruncMethod const m);
    EWALDTruncMethod getTruncMethod() const {return truncMethod;};
    double getMaxCharge() const {return GlobSett.maxCharge;};
    double getPrecision() const {return GlobSett.precision;};
    double getMaxQSigma() const {return GlobSett.maxQSigma;};

    void setMaxQSigma(double const maxWidth);
    void readFromArgs(std::vector<std::string> const& args);

    void toNormalizedUnits(double const convEnergy,
                           double const convLength);
    void calculateParameters(double const newVolume, size_t const newNumAtoms);
    void logEwaldCutoffs(Log& log, double const lengthConversion) const;
 
private:
    EWALDTruncMethod truncMethod;
    EwaldGlobalSettings GlobSett;
 
    std::unique_ptr<IEwaldTrunc> truncImpl;
 
    bool publishedNewCutoffs() const;
    bool isEstimateReliable() const;
};
 
inline void EwaldSetup::setMaxQSigma(double const maxWidth)
{
    GlobSett.maxQSigma = maxWidth;
}
 
inline void EwaldSetup::setTruncMethod(EWALDTruncMethod const m)
{
    truncMethod = m;
}
 
}
#endif //EWALDSETUP_H